1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one

C20H18ClF3N2O2 — CID 1282871

IUPAC1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-2-19(27)12-3-4-18(17(24)9-12)25-5-7-26(8-6-25)20(28)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,2,5-8H2,1H3
InChIKeyHORWHGPZYJWKAW-UHFFFAOYSA-N
MW410.82 g/mol
LogP4.31
Rot. Bonds4

About 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one

1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one (PubChem CID 1282871) has the molecular formula C20H18ClF3N2O2 and a molecular weight of 410.82 g/mol. Its IUPAC name is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
PubChem CID1282871
Molecular FormulaC20H18ClF3N2O2
Molecular Weight410.82 g/mol
Exact Mass410.10
IUPAC Name1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1
InChIInChI=1S/C20H18ClF3N2O2/c1-2-19(27)12-3-4-18(17(24)9-12)25-5-7-26(8-6-25)20(28)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,2,5-8H2,1H3
InChIKeyHORWHGPZYJWKAW-UHFFFAOYSA-N
XLogP4.31
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.82
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-fluoro-4-[4-(2-fluorobenzoyl)piperazin-1-yl]phenyl]propan-1-one
CID 609748
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
1-[4-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 599707
1-[3-fluoro-4-[4-[2-(4-methylpiperazin-1-yl)-5-nitrobenzoyl]piperazin-1-yl]phenyl]propan-1-one
CID 2885266
(2-chloro-4,5-difluorophenyl)-pyrrolidin-1-ylmethanone
CID 875976
[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 34477784
1-[3-fluoro-4-[4-(2,3,5-trichloro-6-hydroxybenzoyl)piperazin-1-yl]phenyl]ethanone
CID 112813678
1-(3-fluoro-4-morpholin-4-ylphenyl)butan-1-one
CID 723653
(2,4-dichlorophenyl)-[4-(2-fluorophenyl)piperazin-1-yl]methanone
CID 1332392
1-[4-[4-(4-ethyl-5-methylthiophene-2-carbonyl)piperazin-1-yl]-3-fluorophenyl]ethanone
CID 17448046
4-(4-ethylpiperazin-1-yl)-3-fluorobenzoic acid
CID 28604489
[4-chloro-2-fluoro-5-(pyrrolidine-1-carbonyl)phenyl]boronic acid
CID 164892386

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The IUPAC name of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one (CID 1282871) is 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one.
What is the SMILES notation for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The canonical SMILES for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one is CCC(=O)c1ccc(N2CCN(C(=O)c3cc(F)c(F)cc3Cl)CC2)c(F)c1.
What is the InChIKey of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
The InChIKey is HORWHGPZYJWKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF3N2O2/c1-2-19(27)12-3-4-18(17(24)9-12)25-5-7-26(8-6-25)20(28)13-10-15(22)16(23)11-14(13)21/h3-4,9-11H,2,5-8H2,1H3.
What are the key properties of 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one?
1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one has a molecular weight of 410.82 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-chloro-4,5-difluorobenzoyl)piperazin-1-yl]-3-fluorophenyl]propan-1-one is sourced from PubChem (CID 1282871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).